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{
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"results": [
{
"id": "mp-11418",
"created_at": "2022-09-04T14:47:07.882288Z",
"structure_string": "Tb1 Ga3\n1.0\n4.286838 0.000000 0.000000\n0.000000 4.286838 0.000000\n0.000000 0.000000 4.286838\nTb Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n",
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],
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"density": 7.758844240553991,
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"volume": 78.77913635318585,
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"formula_full": "Tb1 Ga3",
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{
"id": "mp-22688",
"created_at": "2022-09-04T14:47:07.885397Z",
"structure_string": "Cu8 Se8 O24\n1.0\n6.035938 0.000000 0.000000\n0.000000 7.265112 0.000000\n0.000000 0.000000 12.360798\nCu Se O\n8 8 24\ndirect\n0.845798 0.424966 0.593686 Cu\n0.345798 0.575034 0.906314 Cu\n0.654202 0.924966 0.406314 Cu\n0.154202 0.075034 0.093686 Cu\n0.154202 0.575034 0.406314 Cu\n0.654202 0.424966 0.093686 Cu\n0.345798 0.075034 0.593686 Cu\n0.845798 0.924966 0.906314 Cu\n0.890657 0.951538 0.644424 Se\n0.390657 0.048462 0.855576 Se\n0.609343 0.451538 0.355576 Se\n0.109343 0.548462 0.144424 Se\n0.109343 0.048462 0.355576 Se\n0.609343 0.951538 0.144424 Se\n0.390657 0.548462 0.644424 Se\n0.890657 0.451538 0.855576 Se\n0.027182 0.644806 0.909826 O\n0.527182 0.355194 0.590174 O\n0.472818 0.144806 0.090174 O\n0.972818 0.855194 0.409826 O\n0.972818 0.355194 0.090174 O\n0.472818 0.644806 0.409826 O\n0.527182 0.855194 0.909826 O\n0.027182 0.144806 0.590174 O\n0.640193 0.461639 0.933514 O\n0.140193 0.538361 0.566486 O\n0.859807 0.961639 0.066486 O\n0.359807 0.038361 0.433514 O\n0.359807 0.538361 0.066486 O\n0.859807 0.461639 0.433514 O\n0.140193 0.038361 0.933514 O\n0.640193 0.961639 0.566486 O\n0.793567 0.040654 0.764407 O\n0.293567 0.959346 0.735593 O\n0.706433 0.540654 0.235593 O\n0.206433 0.459346 0.264407 O\n0.206433 0.959346 0.235593 O\n0.706433 0.040654 0.264407 O\n0.293567 0.459346 0.764407 O\n0.793567 0.540654 0.735593 O\n",
"nsites": 40,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.668851343000644,
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"volume": 542.0428164638371,
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"formula_full": "Cu8 Se8 O24",
"formula_reduced": "CuSeO3",
"formula_anonymous": "ABC3",
"energy": -222.82444497,
"energy_per_atom": -5.57061112425,
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"total_magnetization": 9.57e-05,
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"updated_at": "2021-11-28T01:37:55.946000Z",
"spacegroup": 61
},
{
"id": "mp-1080251",
"created_at": "2022-09-04T14:47:07.891820Z",
"structure_string": "Ce1 Se2\n1.0\n0.000000 3.446999 3.446999\n3.446999 0.000000 3.446999\n3.446999 3.446999 0.000000\nCe Se\n1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n",
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 6.041772325655161,
"density_atomic": 0.036624169628039854,
"volume": 81.91311995516666,
"volume_molar": 16.44307794869262,
"formula_full": "Ce1 Se2",
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"formula_anonymous": "AB2",
"energy": -18.64542145,
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"total_magnetization": 2.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.666000Z",
"spacegroup": 225
},
{
"id": "mp-1042756",
"created_at": "2022-09-04T14:47:07.878765Z",
"structure_string": "Mg4 Ni6 O16\n1.0\n2.864765 -4.961919 0.000000\n2.864765 4.961919 0.000000\n0.000000 0.000000 9.169588\nMg Ni O\n4 6 16\ndirect\n0.666667 0.333333 0.027134 Mg\n0.333333 0.666667 0.527134 Mg\n0.666667 0.333333 0.418546 Mg\n0.333333 0.666667 0.918546 Mg\n0.670327 0.835163 0.246858 Ni\n0.835163 0.164837 0.746858 Ni\n0.164837 0.329673 0.246858 Ni\n0.835163 0.670327 0.746858 Ni\n0.329673 0.164837 0.746858 Ni\n0.164837 0.835163 0.246858 Ni\n0.843736 0.156264 0.142550 O\n0.687472 0.843736 0.642550 O\n0.156264 0.312528 0.642550 O\n0.843736 0.687472 0.142550 O\n0.312528 0.156264 0.142550 O\n0.156264 0.843736 0.642550 O\n0.519228 0.480772 0.863172 O\n0.038455 0.519228 0.363172 O\n0.480772 0.961545 0.363172 O\n0.519228 0.038455 0.863172 O\n0.000000 0.000000 0.349851 O\n0.000000 0.000000 0.849851 O\n0.333333 0.666667 0.140232 O\n0.961545 0.480772 0.863172 O\n0.480772 0.519228 0.363172 O\n0.666667 0.333333 0.640232 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.4931206850667555,
"density_atomic": 0.0997366684145062,
"volume": 260.6864698141294,
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"formula_full": "Mg4 Ni6 O16",
"formula_reduced": "Mg2Ni3O8",
"formula_anonymous": "A2B3C8",
"energy": -156.71653318,
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"updated_at": "2021-11-28T01:37:57.377000Z",
"spacegroup": 186
},
{
"id": "mp-23907",
"created_at": "2022-09-04T14:47:07.909560Z",
"structure_string": "H2\n1.0\n1.950199 -3.377844 0.000000\n1.950199 3.377844 0.000000\n0.000000 0.000000 6.355691\nH\n2\ndirect\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "H",
"density": 0.03997628985771613,
"density_atomic": 0.023884640421942032,
"volume": 83.73582204581426,
"volume_molar": 25.213445350710234,
"formula_full": "H2",
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"formula_anonymous": "A",
"energy": -2.23482046,
"energy_per_atom": -1.11741023,
"energy_above_hull": null,
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"band_gap": 7.4848,
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"total_magnetization": 2.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.863000Z",
"spacegroup": 194
},
{
"id": "mp-1227912",
"created_at": "2022-09-04T14:47:07.917479Z",
"structure_string": "Ca22 Cd36 Au8\n1.0\n-5.214735 5.214735 15.416909\n5.214735 -5.214735 15.416909\n5.214735 5.214735 -15.416909\nCa Cd Au\n22 36 8\ndirect\n0.523350 0.523350 0.000000 Ca\n0.273350 0.773350 0.500000 Ca\n0.982203 0.482203 0.500000 Ca\n0.232203 0.232203 0.000000 Ca\n0.625216 0.125216 0.500000 Ca\n0.875216 0.875216 0.000000 Ca\n0.692668 0.485325 0.792656 Ca\n0.235325 0.942668 0.292656 Ca\n0.650012 0.942668 0.707344 Ca\n0.692668 0.900012 0.207344 Ca\n0.807456 0.513653 0.706197 Ca\n0.263653 0.057456 0.206197 Ca\n0.851259 0.057456 0.793803 Ca\n0.807456 0.101259 0.293803 Ca\n0.410649 0.192499 0.781850 Ca\n0.942499 0.660649 0.281850 Ca\n0.378799 0.660649 0.718150 Ca\n0.410649 0.628799 0.218150 Ca\n0.085052 0.792649 0.707597 Ca\n0.542649 0.335052 0.207597 Ca\n0.127455 0.335052 0.792403 Ca\n0.085052 0.377455 0.292403 Ca\n0.740042 0.374182 0.930659 Cd\n0.443523 0.374182 0.634139 Cd\n0.124182 0.990042 0.430659 Cd\n0.559383 0.990042 0.865861 Cd\n0.740042 0.809383 0.365861 Cd\n0.443523 0.809383 0.069341 Cd\n0.124182 0.693523 0.134139 Cd\n0.559383 0.693523 0.569341 Cd\n0.762077 0.628262 0.573993 Cd\n0.054269 0.628262 0.866185 Cd\n0.378262 0.012077 0.073993 Cd\n0.938084 0.012077 0.633815 Cd\n0.762077 0.188084 0.133815 Cd\n0.054269 0.188084 0.426007 Cd\n0.378262 0.304269 0.366185 Cd\n0.938084 0.304269 0.926007 Cd\n0.024765 0.499142 0.022864 Cd\n0.476278 0.499142 0.474377 Cd\n0.249142 0.274765 0.522864 Cd\n0.751901 0.274765 0.025623 Cd\n0.024765 0.001901 0.525623 Cd\n0.476278 0.001901 0.977136 Cd\n0.249142 0.726278 0.974377 Cd\n0.751901 0.726278 0.477136 Cd\n0.870934 0.231421 0.639512 Cd\n0.591909 0.231421 0.360488 Cd\n0.981421 0.120934 0.139512 Cd\n0.981421 0.841909 0.860488 Cd\n0.627896 0.768314 0.859582 Cd\n0.908732 0.768314 0.140418 Cd\n0.518314 0.877896 0.359582 Cd\n0.518314 0.158732 0.640418 Cd\n0.193278 0.895976 0.702698 Cd\n0.645976 0.443278 0.202698 Cd\n0.240579 0.443278 0.797302 Cd\n0.193278 0.490579 0.297302 Cd\n0.624318 0.624318 0.000000 Au\n0.374318 0.874318 0.500000 Au\n0.876861 0.376861 0.500000 Au\n0.126861 0.126861 0.000000 Au\n0.306733 0.102785 0.796053 Au\n0.852785 0.556733 0.296053 Au\n0.260680 0.556733 0.703947 Au\n0.306733 0.510680 0.203947 Au\n",
"nsites": 66,
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"elements": [
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"Cd",
"Au"
],
"chemical_system": "Au-Ca-Cd",
"density": 6.440568030494615,
"density_atomic": 0.03935701462610501,
"volume": 1676.9564619421878,
"volume_molar": 15.301314942738541,
"formula_full": "Ca22 Cd36 Au8",
"formula_reduced": "Ca11(Cd9Au2)2",
"formula_anonymous": "A4B11C18",
"energy": -131.83834594,
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"updated_at": "2021-11-28T01:37:58.175000Z",
"spacegroup": 109
},
{
"id": "mp-10197",
"created_at": "2022-09-04T14:47:07.924841Z",
"structure_string": "Zr1 O1\n1.0\n0.000000 2.312692 2.312692\n2.312692 0.000000 2.312692\n2.312692 2.312692 0.000000\nZr O\n1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 O\n",
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"density": 7.197062628033025,
"density_atomic": 0.0808437789130514,
"volume": 24.73907116775216,
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"formula_full": "Zr1 O1",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:54.258000Z",
"spacegroup": 225
},
{
"id": "mp-1203577",
"created_at": "2022-09-04T14:47:07.932028Z",
"structure_string": "U4 C8 Se8 N8 O44\n1.0\n8.699810 0.000000 0.000000\n0.000000 7.897119 0.000000\n-7.398377 0.000000 22.312400\nU C Se N O\n4 8 8 8 44\ndirect\n0.250592 0.603169 0.872903 U\n0.749408 0.103169 0.627097 U\n0.749408 0.396831 0.127097 U\n0.250592 0.896831 0.372903 U\n0.607550 0.249537 0.798688 C\n0.392450 0.749537 0.701312 C\n0.392450 0.750463 0.201312 C\n0.607550 0.250463 0.298688 C\n0.871095 0.788655 0.978686 C\n0.128905 0.288655 0.521314 C\n0.128905 0.211345 0.021314 C\n0.871095 0.711345 0.478686 C\n0.877303 0.768813 0.756486 Se\n0.122697 0.268813 0.743514 Se\n0.122697 0.231187 0.243514 Se\n0.877303 0.731187 0.256486 Se\n0.441499 0.721061 0.039322 Se\n0.558501 0.221061 0.460678 Se\n0.558501 0.278939 0.960678 Se\n0.441499 0.778939 0.539322 Se\n0.763974 0.765612 0.934080 N\n0.236026 0.265612 0.565920 N\n0.236026 0.234388 0.065920 N\n0.763974 0.734388 0.434080 N\n0.748192 0.264676 0.821249 N\n0.251808 0.764676 0.678751 N\n0.251808 0.735324 0.178751 N\n0.748192 0.235324 0.321249 N\n0.079581 0.729730 0.783254 O\n0.920419 0.229730 0.716746 O\n0.920419 0.270270 0.216746 O\n0.079581 0.770270 0.283254 O\n0.416176 0.623253 0.842960 O\n0.583824 0.123253 0.657040 O\n0.583824 0.376747 0.157040 O\n0.416176 0.876747 0.342960 O\n0.406715 0.724308 0.964773 O\n0.593285 0.224308 0.535227 O\n0.593285 0.275692 0.035227 O\n0.406715 0.775692 0.464773 O\n0.434508 0.915425 0.066499 O\n0.565492 0.415425 0.433501 O\n0.565492 0.084575 0.933501 O\n0.434508 0.584575 0.566499 O\n0.850003 0.866070 0.691273 O\n0.149997 0.366070 0.808727 O\n0.149997 0.133930 0.308727 O\n0.850003 0.633930 0.191273 O\n0.081982 0.584959 0.901239 O\n0.918018 0.084959 0.598761 O\n0.918018 0.415041 0.098761 O\n0.081982 0.915041 0.401239 O\n0.374611 0.365670 0.932424 O\n0.625389 0.865670 0.567576 O\n0.625389 0.634330 0.067576 O\n0.374611 0.134330 0.432424 O\n0.770821 0.588118 0.747730 O\n0.229179 0.088118 0.752270 O\n0.229179 0.411882 0.252270 O\n0.770821 0.911882 0.247730 O\n0.295489 0.621809 0.059344 O\n0.704511 0.121809 0.440656 O\n0.704511 0.378191 0.940656 O\n0.295489 0.878191 0.559344 O\n0.813609 0.878816 0.805676 O\n0.186391 0.378816 0.694324 O\n0.186391 0.121184 0.194324 O\n0.813609 0.621184 0.305676 O\n0.239358 0.900320 0.869899 O\n0.760642 0.400320 0.630101 O\n0.760642 0.099680 0.130101 O\n0.239358 0.599680 0.369899 O\n",
"nsites": 72,
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"formula_full": "U4 C8 Se8 N8 O44",
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{
"id": "mp-1523046",
"created_at": "2022-09-04T14:47:07.954163Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n0.000000 -4.042582 -4.042582\n4.042582 -0.000000 -4.042582\n4.042582 -4.042582 0.000000\nSr Hf Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.744058 0.255942 0.255942 O\n0.255942 0.744058 0.744058 O\n0.744058 0.255942 0.744058 O\n0.255942 0.744058 0.255942 O\n0.744058 0.744058 0.255942 O\n0.255942 0.255942 0.744058 O\n",
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"volume": 132.13154386301676,
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"formula_full": "Sr2 Hf1 Ti1 O6",
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{
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"structure_string": "Yb2 Zr14 Si14 P2 O64\n1.0\n3.016244 -4.772582 0.000000\n3.016244 4.772582 0.000000\n0.000000 0.000000 38.190790\nYb Zr Si P O\n2 14 14 2 64\ndirect\n0.000000 0.500000 0.563106 Yb\n0.500000 0.000000 0.436894 Yb\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.375152 Zr\n0.500000 0.500000 0.250070 Zr\n0.000000 0.000000 0.124991 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.875009 Zr\n0.000000 0.500000 0.312342 Zr\n0.500000 0.500000 0.749930 Zr\n0.500000 0.000000 0.187496 Zr\n0.000000 0.000000 0.624848 Zr\n0.000000 0.500000 0.062493 Zr\n0.500000 0.000000 0.937507 Zr\n0.000000 0.500000 0.812504 Zr\n0.500000 0.000000 0.687658 Zr\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.312669 Si\n0.500000 0.500000 0.373743 Si\n0.000000 0.500000 0.187453 Si\n0.000000 0.000000 0.249889 Si\n0.500000 0.000000 0.062479 Si\n0.500000 0.500000 0.124959 Si\n0.000000 0.500000 0.937521 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.812547 Si\n0.500000 0.500000 0.875041 Si\n0.000000 0.500000 0.687331 Si\n0.000000 0.000000 0.750111 Si\n0.500000 0.500000 0.626257 Si\n0.500000 0.000000 0.562292 P\n0.000000 0.500000 0.437708 P\n0.746436 0.064445 0.585192 O\n0.435876 0.752910 0.539517 O\n0.564124 0.247090 0.539517 O\n0.247090 0.564124 0.460483 O\n0.253564 0.935555 0.585192 O\n0.935555 0.253564 0.414808 O\n0.272690 0.094821 0.477799 O\n0.064445 0.746436 0.414808 O\n0.772095 0.087737 0.335402 O\n0.905179 0.727310 0.522201 O\n0.752910 0.435876 0.460483 O\n0.094821 0.272690 0.522201 O\n0.412225 0.729885 0.289611 O\n0.771961 0.583568 0.350984 O\n0.587775 0.270115 0.289611 O\n0.271532 0.588634 0.210336 O\n0.727310 0.905179 0.477799 O\n0.399831 0.227710 0.396025 O\n0.227905 0.912263 0.335402 O\n0.600169 0.772290 0.396025 O\n0.911416 0.228816 0.164658 O\n0.271245 0.088531 0.227106 O\n0.088584 0.771184 0.164658 O\n0.771433 0.088657 0.085339 O\n0.228039 0.416432 0.350984 O\n0.911240 0.728804 0.272713 O\n0.728468 0.411366 0.210336 O\n0.088760 0.271196 0.272713 O\n0.411360 0.728673 0.039662 O\n0.771273 0.588625 0.102161 O\n0.588640 0.271327 0.039662 O\n0.271327 0.588640 0.960338 O\n0.728755 0.911469 0.227106 O\n0.411333 0.228529 0.147834 O\n0.228567 0.911343 0.085339 O\n0.588667 0.771471 0.147834 O\n0.911343 0.228567 0.914661 O\n0.271379 0.088647 0.977161 O\n0.088657 0.771433 0.914661 O\n0.771184 0.088584 0.835342 O\n0.228727 0.411375 0.102161 O\n0.911353 0.728621 0.022839 O\n0.728673 0.411360 0.960338 O\n0.088647 0.271379 0.022839 O\n0.411366 0.728468 0.789664 O\n0.771471 0.588667 0.852166 O\n0.588634 0.271532 0.789664 O\n0.270115 0.587775 0.710389 O\n0.728621 0.911353 0.977161 O\n0.411375 0.228727 0.897839 O\n0.228816 0.911416 0.835342 O\n0.588625 0.771273 0.897839 O\n0.912263 0.227905 0.664598 O\n0.271196 0.088760 0.727287 O\n0.087737 0.772095 0.664598 O\n0.228529 0.411333 0.852166 O\n0.911469 0.728755 0.772894 O\n0.729885 0.412225 0.710389 O\n0.088531 0.271245 0.772894 O\n0.772290 0.600169 0.603975 O\n0.728804 0.911240 0.727287 O\n0.416432 0.228039 0.649016 O\n0.583568 0.771961 0.649016 O\n0.227710 0.399831 0.603975 O\n",
"nsites": 96,
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"elements": [
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"O"
],
"chemical_system": "O-P-Si-Yb-Zr",
"density": 4.685192935066993,
"density_atomic": 0.0873097461054698,
"volume": 1099.5336062944498,
"volume_molar": 6.897443903599582,
"formula_full": "Yb2 Zr14 Si14 P2 O64",
"formula_reduced": "YbZr7Si7PO32",
"formula_anonymous": "ABC7D7E32",
"energy": -859.16064508,
"energy_per_atom": -8.949590052916667,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -815.19264508,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:56.234000Z",
"spacegroup": 21
},
{
"id": "mp-1222399",
"created_at": "2022-09-04T14:47:10.504743Z",
"structure_string": "Li2 Nb2 O4 F2\n1.0\n2.624108 4.644607 0.000000\n-2.624108 4.644607 0.000000\n0.000000 2.922683 4.779830\nLi Nb O F\n2 2 4 2\ndirect\n0.739833 0.331499 0.661781 Li\n0.331499 0.739833 0.161781 Li\n0.491141 0.998566 0.519740 Nb\n0.998566 0.491141 0.019740 Nb\n0.622443 0.702893 0.317420 O\n0.232739 0.356191 0.285181 O\n0.356191 0.232739 0.785181 O\n0.702893 0.622443 0.817420 O\n0.910109 0.070585 0.281878 F\n0.070585 0.910109 0.781878 F\n",
"nsites": 10,
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"elements": [
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"O",
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],
"chemical_system": "F-Li-Nb-O",
"density": 4.299675581278413,
"density_atomic": 0.08582758171505087,
"volume": 116.51266178278426,
"volume_molar": 7.016556495781994,
"formula_full": "Li2 Nb2 O4 F2",
"formula_reduced": "LiNbO2F",
"formula_anonymous": "ABCD2",
"energy": -75.47837123,
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"energy_uncorrected": -71.80637123,
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"updated_at": "2021-11-28T01:37:56.763000Z",
"spacegroup": 9
},
{
"id": "mp-1094182",
"created_at": "2022-09-04T14:47:07.893151Z",
"structure_string": "La3 Mg3\n1.0\n1.782623 6.470679 0.000000\n-1.782623 6.470679 0.000000\n0.000000 2.372940 7.767297\nLa Mg\n3 3\ndirect\n0.999665 0.999665 0.014763 La\n0.627229 0.627229 0.258012 La\n0.645604 0.645604 0.684444 La\n0.335728 0.335728 0.352296 Mg\n0.930473 0.930473 0.606026 Mg\n0.294633 0.294633 0.917792 Mg\n",
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"elements": [
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],
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"energy": -19.72816818,
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}
]
}